S-ethyl 3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioate

C11H12N2OS2 — CID 142686741

IUPACS-ethyl 3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioate
SMILESCCSC(=O)N1CCc2c(C#N)csc2C1
InChIInChI=1S/C11H12N2OS2/c1-2-15-11(14)13-4-3-9-8(5-12)7-16-10(9)6-13/h7H,2-4,6H2,1H3
InChIKeyYXINXOFRDDHFOV-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.85
Rot. Bonds1

About S-ethyl 3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioate

S-ethyl 3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioate (PubChem CID 142686741) has the molecular formula C11H12N2OS2 and a molecular weight of 252.36 g/mol. Its IUPAC name is S-ethyl 3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioate.

Molecular Properties

Compound NameS-ethyl 3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioate
PubChem CID142686741
Molecular FormulaC11H12N2OS2
Molecular Weight252.36 g/mol
Exact Mass252.04
IUPAC NameS-ethyl 3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioate
SMILESCCSC(=O)N1CCc2c(C#N)csc2C1
InChIInChI=1S/C11H12N2OS2/c1-2-15-11(14)13-4-3-9-8(5-12)7-16-10(9)6-13/h7H,2-4,6H2,1H3
InChIKeyYXINXOFRDDHFOV-UHFFFAOYSA-N
XLogP2.85
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

6-acetyl-2-amino-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carbonitrile
CID 42281672
2-amino-6-(3-sulfanylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
CID 177681082
4,5,6,7-Tetrahydrothieno[2,3-c]pyridine-3-carbonitrile
CID 90259820
3,6-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine
CID 124189793
6-ethyl-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine
CID 124189852
6-(4-aminobutanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
CID 141131357
2-[3-(3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-3-oxopropyl]guanidine
CID 141131372
ethyl 3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 141131373
6-(2-hydroxyacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
CID 141131385
S-pentyl 5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioate
CID 142686708
S-ethyl 5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioate
CID 142686743
S-[2-(dimethylamino)ethyl] 5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioate
CID 142686744

Frequently Asked Questions

What is the IUPAC name of S-ethyl 3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioate?
The IUPAC name of S-ethyl 3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioate (CID 142686741) is S-ethyl 3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioate.
What is the SMILES notation for S-ethyl 3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioate?
The canonical SMILES for S-ethyl 3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioate is CCSC(=O)N1CCc2c(C#N)csc2C1.
What is the InChIKey of S-ethyl 3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioate?
The InChIKey is YXINXOFRDDHFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS2/c1-2-15-11(14)13-4-3-9-8(5-12)7-16-10(9)6-13/h7H,2-4,6H2,1H3.
What are the key properties of S-ethyl 3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioate?
S-ethyl 3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioate has a molecular weight of 252.36 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbothioate is sourced from PubChem (CID 142686741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).